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	hartrees
Energy at 0K	-303.907231
Energy at 298.15K	-303.913577
HF Energy	-303.907231
Nuclear repulsion energy	191.816614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3015	23.13
2	A'	2973	2937	56.70
3	A'	1457	1440	0.27
4	A'	1283	1267	0.08
5	A'	1196	1182	1.03
6	A'	949	937	29.17
7	A'	915	904	6.23
8	A'	859	849	0.77
9	A'	835	825	0.53
10	A'	677	669	0.92
11	A'	409	404	4.17
12	A"	3035	2998	0.72
13	A"	2962	2926	22.75
14	A"	1444	1427	1.02
15	A"	1296	1281	2.25
16	A"	1175	1161	0.01
17	A"	1113	1099	0.07
18	A"	988	976	0.57
19	A"	716	707	18.24
20	A"	552	545	49.00
21	A"	119	117	5.93

Atom	x (Å)	y (Å)	z (Å)
O1	-0.553	-1.060	0.000
O2	0.137	-0.488	1.111
O3	0.137	-0.488	-1.111
C4	0.137	0.900	0.780
C5	0.137	0.900	-0.780
H6	1.045	1.330	1.218
H7	1.045	1.330	-1.218
H8	-0.754	1.412	1.175
H9	-0.754	1.412	-1.175

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4274	1.4274	2.2194	2.2194	3.1225	3.1225	2.7441	2.7441
O2	1.4274		2.2226	1.4278	2.3464	2.0357	3.0917	2.1003	3.1036
O3	1.4274	2.2226		2.3464	1.4278	3.0917	2.0357	3.1036	2.1003
C4	2.2194	1.4278	2.3464		1.5597	1.0963	2.2364	1.1009	2.2081
C5	2.2194	2.3464	1.4278	1.5597		2.2364	1.0963	2.2081	1.1009
H6	3.1225	2.0357	3.0917	1.0963	2.2364		2.4362	1.8018	2.9949
H7	3.1225	3.0917	2.0357	2.2364	1.0963	2.4362		2.9949	1.8018
H8	2.7441	2.1003	3.1036	1.1009	2.2081	1.8018	2.9949		2.3490
H9	2.7441	3.1036	2.1003	2.2081	1.1009	2.9949	1.8018	2.3490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.030	O1	O3	C5	102.030
O2	O1	O3	102.257	O2	C4	C5	103.424
O2	C4	H6	106.774	O2	C4	H8	111.660
O3	C5	C4	103.424	O3	C5	H7	106.774
O3	C5	H9	111.660	C4	C5	H7	113.565
C4	C5	H9	111.008	C5	C4	H6	113.565
C5	C4	H8	111.008	H6	C4	H8	110.179
H7	C5	H9	110.179

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.038
2	O	-0.133
3	O	-0.133
4	C	-0.021
5	C	-0.021
6	H	0.091
7	H	0.091
8	H	0.082
9	H	0.082

	x	y	z	Total
	0.340	3.238	0.000	3.256
CHELPG
AIM
ESP

	x	y	z
x	4.886	0.356	0.000
y	0.356	6.041	0.000
z	0.000	0.000	6.267

<r²>	87.826
(<r²>)^1/2	9.372

All results from a given calculation for C2H4O3 (1,2,3-trioxolane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)